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DOE OSTI · 1281799

Materials Data on TaAsPCl13 by Materials Project

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Abstract

TaCl6AsCl3PCl4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four [pcl4]+1 molecules, four trichloroarsine molecules, and four TaCl6 clusters. In each TaCl6 cluster, Ta5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ta–Cl bond distances ranging from 2.36–2.39 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.

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36 MATERIALS SCIENCEAs-Cl-P-Tacrystal structureTaAsPCl13

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2020-04-29. Materials Data on TaAsPCl13 by Materials Project. https://doi.org/10.17188/1281799

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